N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H16ClN3O2S — CID 24502563

IUPACN-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C22H16ClN3O2S/c1-13-17(23)8-5-9-18(13)24-20(27)14-10-11-16-19(12-14)25-22(29)26(21(16)28)15-6-3-2-4-7-15/h2-12H,1H3,(H,24,27)(H,25,29)
InChIKeyNBAMUTAJHMCNHQ-UHFFFAOYSA-N
MW421.91 g/mol
LogP5.26
Rot. Bonds3

About N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 24502563) has the molecular formula C22H16ClN3O2S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID24502563
Molecular FormulaC22H16ClN3O2S
Molecular Weight421.91 g/mol
Exact Mass421.07
IUPAC NameN-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIInChI=1S/C22H16ClN3O2S/c1-13-17(23)8-5-9-18(13)24-20(27)14-10-11-16-19(12-14)25-22(29)26(21(16)28)15-6-3-2-4-7-15/h2-12H,1H3,(H,24,27)(H,25,29)
InChIKeyNBAMUTAJHMCNHQ-UHFFFAOYSA-N
XLogP5.26
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 15994607
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3408389
N'-(4-tert-butylbenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 24502854
N'-(4-fluorobenzoyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carbohydrazide
CID 18204234
3-(2,3-dimethylphenyl)-N-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 31775957
3-(3,4-dimethoxyphenyl)-N-naphthalen-1-yl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4279776
N,3-bis(4-fluorophenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 23822188
N-(3-chlorophenyl)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3639013
N-(3-chloro-2-methylphenyl)-1-ethyl-2,3-dioxo-4H-quinoxaline-6-carboxamide
CID 26584443
N-(4-chloro-2-fluorophenyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 27009784
3-benzyl-N-(3-chloro-4-methylphenyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5091458
N-[3-(cyclopropylsulfamoyl)phenyl]-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24646323

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 24502563) is N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is Cc1c(Cl)cccc1NC(=O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is NBAMUTAJHMCNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S/c1-13-17(23)8-5-9-18(13)24-20(27)14-10-11-16-19(12-14)25-22(29)26(21(16)28)15-6-3-2-4-7-15/h2-12H,1H3,(H,24,27)(H,25,29).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 421.91 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-4-oxo-3-phenyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 24502563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).